USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 136:sc= -3.81! (180deg=-6.27!) USER MOD Single : A 3 THR OG1 : rot 116:sc= -1.75! USER MOD Single : A 7 SER OG : rot 180:sc= 0.0695 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -1.35 X(o=-1.3,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.775 -3.965 -4.677 1.00 0.00 N ATOM 2 CA CYS A 1 1.995 -3.572 -3.257 1.00 0.00 C ATOM 3 C CYS A 1 3.237 -4.289 -2.744 1.00 0.00 C ATOM 4 O CYS A 1 3.376 -5.503 -2.889 1.00 0.00 O ATOM 5 CB CYS A 1 0.764 -3.951 -2.438 1.00 0.00 C ATOM 6 SG CYS A 1 -0.143 -5.235 -3.337 1.00 0.00 S ATOM 0 H1 CYS A 1 0.766 -4.167 -4.829 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.071 -3.188 -5.302 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.334 -4.815 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 1 2.147 -2.496 -3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.060 -4.314 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.130 -3.079 -2.279 1.00 0.00 H new ATOM 13 N CYS A 2 4.144 -3.515 -2.172 1.00 0.00 N ATOM 14 CA CYS A 2 5.398 -4.046 -1.659 1.00 0.00 C ATOM 15 C CYS A 2 5.165 -5.114 -0.596 1.00 0.00 C ATOM 16 O CYS A 2 5.428 -6.296 -0.823 1.00 0.00 O ATOM 17 CB CYS A 2 6.226 -2.900 -1.076 1.00 0.00 C ATOM 18 SG CYS A 2 6.008 -1.426 -2.109 1.00 0.00 S ATOM 0 H CYS A 2 4.035 -2.508 -2.050 1.00 0.00 H new ATOM 0 HA CYS A 2 5.935 -4.516 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.912 -2.692 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.279 -3.179 -1.036 1.00 0.00 H new ATOM 23 N THR A 3 4.690 -4.691 0.566 1.00 0.00 N ATOM 24 CA THR A 3 4.445 -5.621 1.663 1.00 0.00 C ATOM 25 C THR A 3 2.986 -6.046 1.720 1.00 0.00 C ATOM 26 O THR A 3 2.642 -7.181 1.390 1.00 0.00 O ATOM 27 CB THR A 3 4.811 -4.964 2.992 1.00 0.00 C ATOM 28 OG1 THR A 3 3.799 -4.028 3.342 1.00 0.00 O ATOM 29 CG2 THR A 3 6.158 -4.250 2.862 1.00 0.00 C ATOM 0 H THR A 3 4.467 -3.718 0.775 1.00 0.00 H new ATOM 0 HA THR A 3 5.062 -6.502 1.489 1.00 0.00 H new ATOM 0 HB THR A 3 4.889 -5.725 3.769 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.357 -4.317 4.168 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.415 -3.783 3.813 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.928 -4.973 2.593 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.091 -3.485 2.088 1.00 0.00 H new ATOM 37 N ALA A 4 2.134 -5.129 2.160 1.00 0.00 N ATOM 38 CA ALA A 4 0.712 -5.418 2.280 1.00 0.00 C ATOM 39 C ALA A 4 -0.056 -4.135 2.517 1.00 0.00 C ATOM 40 O ALA A 4 -1.115 -3.914 1.926 1.00 0.00 O ATOM 41 CB ALA A 4 0.469 -6.380 3.445 1.00 0.00 C ATOM 0 H ALA A 4 2.401 -4.185 2.438 1.00 0.00 H new ATOM 0 HA ALA A 4 0.368 -5.880 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.597 -6.590 3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.010 -7.310 3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.821 -5.926 4.371 1.00 0.00 H new ATOM 47 N LEU A 5 0.488 -3.296 3.390 1.00 0.00 N ATOM 48 CA LEU A 5 -0.145 -2.027 3.720 1.00 0.00 C ATOM 49 C LEU A 5 -0.783 -1.402 2.485 1.00 0.00 C ATOM 50 O LEU A 5 -0.162 -0.588 1.802 1.00 0.00 O ATOM 51 CB LEU A 5 0.884 -1.056 4.307 1.00 0.00 C ATOM 52 CG LEU A 5 2.126 -1.828 4.756 1.00 0.00 C ATOM 53 CD1 LEU A 5 3.124 -0.865 5.400 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.722 -2.899 5.775 1.00 0.00 C ATOM 0 H LEU A 5 1.365 -3.472 3.881 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.922 -2.222 4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.158 -0.308 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.452 -0.521 5.152 1.00 0.00 H new ATOM 0 HG LEU A 5 2.588 -2.304 3.891 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.008 -1.417 5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.414 -0.103 4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.663 -0.387 6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.607 -3.449 6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.259 -2.423 6.639 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.013 -3.588 5.317 1.00 0.00 H new ATOM 66 N CYS A 6 -2.031 -1.770 2.212 1.00 0.00 N ATOM 67 CA CYS A 6 -2.742 -1.217 1.065 1.00 0.00 C ATOM 68 C CYS A 6 -3.034 0.255 1.318 1.00 0.00 C ATOM 69 O CYS A 6 -4.063 0.783 0.899 1.00 0.00 O ATOM 70 CB CYS A 6 -4.057 -1.967 0.848 1.00 0.00 C ATOM 71 SG CYS A 6 -3.805 -3.735 1.139 1.00 0.00 S ATOM 0 H CYS A 6 -2.566 -2.441 2.763 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.122 -1.324 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.822 -1.583 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.417 -1.803 -0.168 1.00 0.00 H new ATOM 76 N SER A 7 -2.118 0.899 2.028 1.00 0.00 N ATOM 77 CA SER A 7 -2.270 2.310 2.370 1.00 0.00 C ATOM 78 C SER A 7 -1.613 3.209 1.331 1.00 0.00 C ATOM 79 O SER A 7 -0.735 2.777 0.583 1.00 0.00 O ATOM 80 CB SER A 7 -1.649 2.580 3.741 1.00 0.00 C ATOM 81 OG SER A 7 -0.653 1.602 4.007 1.00 0.00 O ATOM 0 H SER A 7 -1.262 0.469 2.379 1.00 0.00 H new ATOM 0 HA SER A 7 -3.336 2.536 2.393 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.211 3.578 3.764 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.418 2.552 4.513 1.00 0.00 H new ATOM 0 HG SER A 7 -0.252 1.774 4.885 1.00 0.00 H new ATOM 87 N ARG A 8 -2.028 4.472 1.309 1.00 0.00 N ATOM 88 CA ARG A 8 -1.459 5.436 0.381 1.00 0.00 C ATOM 89 C ARG A 8 -0.073 5.838 0.864 1.00 0.00 C ATOM 90 O ARG A 8 0.388 6.953 0.621 1.00 0.00 O ATOM 91 CB ARG A 8 -2.355 6.675 0.290 1.00 0.00 C ATOM 92 CG ARG A 8 -3.145 6.646 -1.021 1.00 0.00 C ATOM 93 CD ARG A 8 -4.243 5.585 -0.933 1.00 0.00 C ATOM 94 NE ARG A 8 -5.109 5.852 0.213 1.00 0.00 N ATOM 95 CZ ARG A 8 -6.312 6.403 0.063 1.00 0.00 C ATOM 96 NH1 ARG A 8 -7.055 6.632 1.111 1.00 0.00 N ATOM 97 NH2 ARG A 8 -6.748 6.721 -1.126 1.00 0.00 N ATOM 0 H ARG A 8 -2.753 4.848 1.921 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.387 4.983 -0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.040 6.703 1.138 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.748 7.579 0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.585 7.624 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.478 6.426 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.831 5.583 -1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.796 4.595 -0.838 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.785 5.611 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.714 6.389 2.041 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.977 7.054 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.166 6.548 -1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.670 7.143 -1.235 1.00 0.00 H new ATOM 111 N TYR A 9 0.579 4.915 1.564 1.00 0.00 N ATOM 112 CA TYR A 9 1.908 5.166 2.101 1.00 0.00 C ATOM 113 C TYR A 9 2.915 4.179 1.520 1.00 0.00 C ATOM 114 O TYR A 9 4.040 4.551 1.184 1.00 0.00 O ATOM 115 CB TYR A 9 1.873 5.046 3.629 1.00 0.00 C ATOM 116 CG TYR A 9 3.195 4.523 4.141 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.386 5.164 3.782 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.228 3.399 4.975 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.611 4.682 4.258 1.00 0.00 C ATOM 120 CE2 TYR A 9 4.453 2.916 5.451 1.00 0.00 C ATOM 121 CZ TYR A 9 5.645 3.558 5.092 1.00 0.00 C ATOM 122 OH TYR A 9 6.853 3.084 5.564 1.00 0.00 O ATOM 0 H TYR A 9 0.207 3.988 1.771 1.00 0.00 H new ATOM 0 HA TYR A 9 2.218 6.174 1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.662 6.019 4.073 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.067 4.377 3.930 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.360 6.030 3.138 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.308 2.904 5.251 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.530 5.177 3.982 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.479 2.049 6.095 1.00 0.00 H new ATOM 0 HH TYR A 9 6.698 2.299 6.130 1.00 0.00 H new ATOM 132 N HIS A 10 2.506 2.922 1.408 1.00 0.00 N ATOM 133 CA HIS A 10 3.388 1.896 0.869 1.00 0.00 C ATOM 134 C HIS A 10 2.967 1.502 -0.541 1.00 0.00 C ATOM 135 O HIS A 10 1.958 0.823 -0.726 1.00 0.00 O ATOM 136 CB HIS A 10 3.372 0.647 1.764 1.00 0.00 C ATOM 137 CG HIS A 10 4.782 0.289 2.147 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.313 -0.970 1.923 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.786 1.021 2.733 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.583 -0.961 2.365 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.922 0.229 2.868 1.00 0.00 N ATOM 0 H HIS A 10 1.580 2.591 1.680 1.00 0.00 H new ATOM 0 HA HIS A 10 4.396 2.310 0.839 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.777 0.834 2.658 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.904 -0.185 1.238 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.706 2.053 3.042 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.247 -1.811 2.319 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.821 0.499 3.266 1.00 0.00 H new ATOM 149 N CYS A 11 3.766 1.903 -1.527 1.00 0.00 N ATOM 150 CA CYS A 11 3.485 1.561 -2.919 1.00 0.00 C ATOM 151 C CYS A 11 2.130 2.118 -3.368 1.00 0.00 C ATOM 152 O CYS A 11 2.073 2.982 -4.239 1.00 0.00 O ATOM 153 CB CYS A 11 3.523 0.036 -3.073 1.00 0.00 C ATOM 154 SG CYS A 11 4.204 -0.699 -1.560 1.00 0.00 S ATOM 0 H CYS A 11 4.608 2.462 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 11 4.245 2.013 -3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.520 -0.348 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.134 -0.240 -3.933 1.00 0.00 H new ATOM 159 N LEU A 12 1.056 1.618 -2.754 1.00 0.00 N ATOM 160 CA LEU A 12 -0.318 2.054 -3.050 1.00 0.00 C ATOM 161 C LEU A 12 -1.250 0.847 -3.219 1.00 0.00 C ATOM 162 O LEU A 12 -2.228 0.736 -2.486 1.00 0.00 O ATOM 163 CB LEU A 12 -0.388 2.980 -4.272 1.00 0.00 C ATOM 164 CG LEU A 12 -1.843 3.396 -4.526 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.655 2.219 -5.067 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.475 3.881 -3.220 1.00 0.00 C ATOM 0 H LEU A 12 1.110 0.897 -2.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.659 2.636 -2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.229 3.863 -4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.013 2.471 -5.149 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.847 4.199 -5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.684 2.536 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.218 1.876 -6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.643 1.405 -4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.508 4.176 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.452 3.077 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.916 4.736 -2.841 1.00 0.00 H new ATOM 178 N PRO A 13 -0.969 -0.061 -4.142 1.00 0.00 N ATOM 179 CA PRO A 13 -1.799 -1.289 -4.352 1.00 0.00 C ATOM 180 C PRO A 13 -2.246 -1.949 -3.036 1.00 0.00 C ATOM 181 O PRO A 13 -2.394 -1.280 -2.010 1.00 0.00 O ATOM 182 CB PRO A 13 -0.882 -2.238 -5.132 1.00 0.00 C ATOM 183 CG PRO A 13 0.340 -1.461 -5.523 1.00 0.00 C ATOM 184 CD PRO A 13 0.143 -0.012 -5.098 1.00 0.00 C ATOM 0 HA PRO A 13 -2.724 -1.045 -4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.610 -3.098 -4.520 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.391 -2.623 -6.016 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.225 -1.880 -5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.500 -1.522 -6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.044 0.394 -4.639 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.094 0.624 -5.951 1.00 0.00 H new ATOM 192 N CYS A 14 -2.469 -3.271 -3.068 1.00 0.00 N ATOM 193 CA CYS A 14 -2.911 -3.977 -1.864 1.00 0.00 C ATOM 194 C CYS A 14 -2.406 -5.421 -1.829 1.00 0.00 C ATOM 195 O CYS A 14 -2.851 -6.260 -2.612 1.00 0.00 O ATOM 196 CB CYS A 14 -4.440 -3.986 -1.814 1.00 0.00 C ATOM 197 SG CYS A 14 -5.000 -4.637 -0.219 1.00 0.00 S ATOM 0 H CYS A 14 -2.353 -3.858 -3.894 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.498 -3.452 -1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.823 -2.976 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.836 -4.597 -2.625 1.00 0.00 H new ATOM 202 N CYS A 15 -1.485 -5.712 -0.904 1.00 0.00 N ATOM 203 CA CYS A 15 -0.953 -7.070 -0.778 1.00 0.00 C ATOM 204 C CYS A 15 -1.203 -7.611 0.626 1.00 0.00 C ATOM 205 O CYS A 15 -0.587 -8.606 0.974 1.00 0.00 O ATOM 206 CB CYS A 15 0.552 -7.103 -1.078 1.00 0.00 C ATOM 207 SG CYS A 15 0.811 -6.948 -2.858 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.007 -7.024 1.331 1.00 0.00 O ATOM 0 H CYS A 15 -1.099 -5.038 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.469 -7.697 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.057 -6.291 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.986 -8.035 -0.716 1.00 0.00 H new